MMsINC Database Search


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MMsINC code: MMs02056525

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C17H24N2O5S2/c1-13-5-8-19(9-6-13)26(23,24)16-4-2-3-14(11-16)17(20)18-15-7-10-25(21,22)12-15/h2-4,11,13,15H,5-10,12H2,1H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9372 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -3.17572	SlogP: 1.0241	Reactive groups: 0

Topological Properties
Globularity: 0.0982026	Sterimol/B1: 2.38287	Sterimol/B2: 3.40059	Sterimol/B3: 5.36358
Sterimol/B4: 7.95709	Sterimol/L: 16.979

Surface and Volume Properties
Accessible surface: 621.626	Positive charged surface: 370.409	Negative charged surface: 251.218	Volume: 348.125
Hydrophobic surface: 431.039	Hydrophilic surface: 190.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.